tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate

C11H17NO3 — CID 15533710

IUPACtert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate
SMILESC=C=CCN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-6-7-12(8-9-13)10(14)15-11(2,3)4/h6,9H,1,7-8H2,2-4H3
InChIKeyNRJWZCZJZYOUKI-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.76
Rot. Bonds4

About tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate

tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate (PubChem CID 15533710) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate
PubChem CID15533710
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate
SMILESC=C=CCN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-6-7-12(8-9-13)10(14)15-11(2,3)4/h6,9H,1,7-8H2,2-4H3
InChIKeyNRJWZCZJZYOUKI-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate (CID 15533710) is tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate is C=C=CCN(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate?
The InChIKey is NRJWZCZJZYOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-6-7-12(8-9-13)10(14)15-11(2,3)4/h6,9H,1,7-8H2,2-4H3.
What are the key properties of tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate?
tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 15533710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).